CID 6480215

[(1r,3ar,4e,6r,8e,10s,12s,12as)-1-(1-acetoxy-1-methyl-ethyl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate

Structural Information

Molecular Formula
C24H38O5
SMILES
C[C@@H]\1C/C=C/[C@@](C[C@@H]([C@H]2[C@@H](CC[C@@]2(/C=C1)C)C(C)(C)OC(=O)C)OC(=O)C)(C)O
InChI
InChI=1S/C24H38O5/c1-16-9-8-12-24(7,27)15-20(28-17(2)25)21-19(22(4,5)29-18(3)26)11-14-23(21,6)13-10-16/h8,10,12-13,16,19-21,27H,9,11,14-15H2,1-7H3/b12-8+,13-10+/t16-,19-,20+,21-,23+,24-/m1/s1
InChIKey
JRJQERYJSFEBBL-XSUPJBTNSA-N
Compound name
[(1R,3aR,4E,6R,8E,10S,12S,12aS)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.2719 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.27918 196.1
[M+Na]+ 429.26112 200.9
[M-H]- 405.26462 196.4
[M+NH4]+ 424.30572 211.0
[M+K]+ 445.23506 199.6
[M+H-H2O]+ 389.26916 196.3
[M+HCOO]- 451.27010 207.4
[M+CH3COO]- 465.28575 218.3
[M+Na-2H]- 427.24657 193.7
[M]+ 406.27135 195.6
[M]- 406.27245 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.